REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cbu_1_B DATA FIRST_RESID 201 DATA SEQUENCE MILVTGGARS GKSRHAEALI GDAPQVLYIA TSQILDDEMA ARIQHHKDGR DATA SEQUENCE PAHWRTAECW RHLDTLITAD LAPDDAILLE CITTMVTNLL FALGGENDPE DATA SEQUENCE QWDYAAMERA IDDEIQILIA ACQRCPAKVV LVTNEVGMGI VPENRLARHF DATA SEQUENCE RDIAGRVNQR LAAAADEVWL VVSGIGVKIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.340 176.300 0.067 0.000 1.140 201 M CA 0.000 55.326 55.300 0.043 0.000 0.988 201 M CB 0.000 32.622 32.600 0.037 0.000 1.302 202 I N 1.985 122.606 120.570 0.084 0.000 2.474 202 I HA 0.560 4.730 4.170 0.000 0.000 0.294 202 I C -1.350 174.853 176.117 0.143 0.000 1.005 202 I CA -0.926 60.456 61.300 0.137 0.000 1.113 202 I CB 2.138 40.233 38.000 0.159 0.000 1.289 202 I HN 0.587 nan 8.210 nan 0.000 0.436 203 L N 7.447 128.782 121.223 0.186 0.000 2.333 203 L HA 0.603 4.944 4.340 0.000 0.000 0.280 203 L C -1.066 175.957 176.870 0.255 0.000 1.004 203 L CA -0.412 54.530 54.840 0.170 0.000 0.820 203 L CB 1.730 43.856 42.059 0.112 0.000 1.247 203 L HN 0.285 nan 8.230 nan 0.000 0.416 204 V N 4.415 124.456 119.914 0.211 0.000 2.376 204 V HA 0.545 4.665 4.120 0.000 0.000 0.287 204 V C 0.076 176.270 176.094 0.167 0.000 1.015 204 V CA -0.337 62.108 62.300 0.240 0.000 0.834 204 V CB 1.476 33.431 31.823 0.221 0.000 1.001 204 V HN 0.869 nan 8.190 nan 0.000 0.428 205 T N 3.154 117.802 114.554 0.157 0.000 2.940 205 T HA 0.955 5.305 4.350 0.000 0.000 0.288 205 T C -0.058 174.698 174.700 0.093 0.000 1.045 205 T CA 0.342 62.505 62.100 0.106 0.000 1.018 205 T CB 1.862 70.778 68.868 0.080 0.000 1.151 205 T HN 1.253 nan 8.240 nan 0.000 0.529 206 G N -0.221 108.622 108.800 0.071 0.000 2.324 206 G HA2 0.482 4.442 3.960 0.000 0.000 0.293 206 G HA3 0.482 4.442 3.960 0.000 0.000 0.293 206 G C -0.345 174.587 174.900 0.053 0.000 1.297 206 G CA -0.106 45.029 45.100 0.058 0.000 0.853 206 G HN 0.989 nan 8.290 nan 0.000 0.535 207 G N -1.001 107.826 108.800 0.045 0.000 2.568 207 G HA2 0.758 4.718 3.960 0.000 0.000 0.293 207 G HA3 0.758 4.718 3.960 0.000 0.000 0.293 207 G C 0.443 175.372 174.900 0.048 0.000 1.347 207 G CA 0.507 45.634 45.100 0.046 0.000 1.039 207 G HN 1.819 nan 8.290 nan 0.000 0.523 208 A N -0.314 122.534 122.820 0.046 0.000 2.451 208 A HA 0.535 4.855 4.320 0.000 0.000 0.266 208 A C 0.779 178.384 177.584 0.035 0.000 1.119 208 A CA -0.100 51.963 52.037 0.044 0.000 0.786 208 A CB -0.056 18.969 19.000 0.041 0.000 1.061 208 A HN 0.853 nan 8.150 nan 0.000 0.503 209 R N 1.100 121.622 120.500 0.036 0.000 3.532 209 R HA -0.149 4.191 4.340 0.000 0.000 0.284 209 R C 0.963 177.280 176.300 0.028 0.000 1.140 209 R CA 1.282 57.400 56.100 0.030 0.000 0.768 209 R CB -3.087 27.227 30.300 0.023 0.000 1.252 209 R HN 1.104 nan 8.270 nan 0.000 0.454 210 S N -1.944 113.776 115.700 0.034 0.000 2.501 210 S HA 0.296 4.766 4.470 0.000 0.000 0.220 210 S C 1.339 175.956 174.600 0.029 0.000 0.997 210 S CA 0.468 58.685 58.200 0.030 0.000 0.919 210 S CB 0.840 64.061 63.200 0.034 0.000 0.778 210 S HN 1.192 nan 8.310 nan 0.000 0.523 211 G N 2.342 111.164 108.800 0.038 0.000 2.171 211 G HA2 -0.294 3.666 3.960 0.000 0.000 0.238 211 G HA3 -0.294 3.666 3.960 0.000 0.000 0.238 211 G C 0.506 175.447 174.900 0.069 0.000 1.039 211 G CA 0.332 45.459 45.100 0.045 0.000 0.759 211 G HN 0.648 nan 8.290 nan 0.000 0.501 212 K N 0.427 120.873 120.400 0.077 0.000 2.103 212 K HA 0.061 4.381 4.320 0.000 0.000 0.204 212 K C 2.596 179.272 176.600 0.126 0.000 1.052 212 K CA 1.721 58.075 56.287 0.111 0.000 0.945 212 K CB -0.377 32.185 32.500 0.104 0.000 0.722 212 K HN 0.531 nan 8.250 nan 0.000 0.443 213 S N 1.275 117.034 115.700 0.099 0.000 2.419 213 S HA -0.107 4.363 4.470 0.000 0.000 0.233 213 S C 2.041 176.685 174.600 0.073 0.000 1.016 213 S CA 0.752 59.010 58.200 0.096 0.000 0.974 213 S CB -0.230 63.023 63.200 0.089 0.000 0.786 213 S HN 0.261 nan 8.310 nan 0.000 0.492 214 R N 0.912 121.452 120.500 0.066 0.000 2.161 214 R HA 0.004 4.344 4.340 0.000 0.000 0.213 214 R C 2.136 178.464 176.300 0.048 0.000 1.055 214 R CA 0.960 57.087 56.100 0.044 0.000 0.996 214 R CB -0.710 29.611 30.300 0.036 0.000 0.901 214 R HN 0.699 nan 8.270 nan 0.000 0.456 215 H N 0.183 119.232 119.070 -0.036 0.000 2.307 215 H HA -0.010 4.546 4.556 0.000 0.000 0.303 215 H C 1.656 176.907 175.328 -0.129 0.000 1.073 215 H CA 1.593 57.581 56.048 -0.101 0.000 1.338 215 H CB 0.230 29.924 29.762 -0.113 0.000 1.389 215 H HN 0.279 nan 8.280 nan 0.000 0.503 216 A N 1.088 123.853 122.820 -0.092 0.000 1.892 216 A HA -0.248 4.073 4.320 0.000 0.000 0.218 216 A C 2.303 179.832 177.584 -0.092 0.000 1.188 216 A CA 2.053 54.023 52.037 -0.110 0.000 0.631 216 A CB -0.763 18.264 19.000 0.044 0.000 0.822 216 A HN 0.636 nan 8.150 nan 0.000 0.447 217 E N -0.688 119.511 120.200 -0.002 0.000 2.118 217 E HA -0.118 4.232 4.350 0.000 0.000 0.195 217 E C 2.118 178.729 176.600 0.018 0.000 0.992 217 E CA 0.990 57.441 56.400 0.085 0.000 0.804 217 E CB -0.223 29.527 29.700 0.084 0.000 0.741 217 E HN 0.616 nan 8.360 nan 0.000 0.458 218 A N 0.134 122.894 122.820 -0.099 0.000 2.066 218 A HA -0.101 4.219 4.320 0.000 0.000 0.218 218 A C 1.927 179.389 177.584 -0.203 0.000 1.157 218 A CA 0.577 52.533 52.037 -0.134 0.000 0.670 218 A CB -0.224 18.676 19.000 -0.167 0.000 0.804 218 A HN 0.197 nan 8.150 nan 0.000 0.453 219 L N 0.115 121.152 121.223 -0.310 0.000 2.005 219 L HA -0.091 4.249 4.340 0.000 0.000 0.207 219 L C 2.366 179.158 176.870 -0.130 0.000 1.072 219 L CA 1.463 56.122 54.840 -0.302 0.000 0.744 219 L CB -0.653 41.164 42.059 -0.404 0.000 0.895 219 L HN 0.401 nan 8.230 nan 0.000 0.433 220 I N -1.088 119.435 120.570 -0.078 0.000 2.113 220 I HA -0.285 3.885 4.170 0.000 0.000 0.242 220 I C 1.761 177.866 176.117 -0.021 0.000 1.064 220 I CA 1.335 62.610 61.300 -0.041 0.000 1.320 220 I CB -0.872 37.115 38.000 -0.022 0.000 1.028 220 I HN 0.514 nan 8.210 nan 0.000 0.406 221 G N 0.528 109.333 108.800 0.008 0.000 2.509 221 G HA2 -0.362 3.598 3.960 0.000 0.000 0.259 221 G HA3 -0.362 3.598 3.960 0.000 0.000 0.259 221 G C -0.081 174.857 174.900 0.064 0.000 1.169 221 G CA 0.342 45.457 45.100 0.025 0.000 0.953 221 G HN 0.387 nan 8.290 nan 0.000 0.563 222 D N 2.066 122.493 120.400 0.045 0.000 2.713 222 D HA 0.583 5.223 4.640 0.000 0.000 0.229 222 D C 0.697 177.019 176.300 0.037 0.000 1.136 222 D CA 0.931 54.965 54.000 0.056 0.000 1.010 222 D CB -0.284 40.542 40.800 0.044 0.000 1.084 222 D HN 0.793 nan 8.370 nan 0.000 0.495 223 A N 1.772 124.606 122.820 0.024 0.000 2.303 223 A HA 0.512 4.832 4.320 0.000 0.000 0.317 223 A C -1.481 176.097 177.584 -0.010 0.000 1.149 223 A CA -1.092 50.933 52.037 -0.020 0.000 0.822 223 A CB 0.857 19.811 19.000 -0.077 0.000 1.131 223 A HN 0.231 nan 8.150 nan 0.000 0.493 224 P HA 0.006 nan 4.420 nan 0.000 0.215 224 P C -0.270 177.034 177.300 0.006 0.000 1.160 224 P CA 1.077 64.186 63.100 0.015 0.000 0.869 224 P CB 0.204 31.910 31.700 0.010 0.000 0.782 225 Q N 0.482 120.256 119.800 -0.044 0.000 2.348 225 Q HA 0.449 4.789 4.340 0.000 0.000 0.265 225 Q C -0.955 174.940 176.000 -0.175 0.000 0.998 225 Q CA -0.484 55.287 55.803 -0.053 0.000 0.831 225 Q CB 2.471 31.189 28.738 -0.033 0.000 1.251 225 Q HN -0.062 nan 8.270 nan 0.000 0.456 226 V N 3.500 123.231 119.914 -0.305 0.000 2.531 226 V HA 0.436 4.556 4.120 0.000 0.000 0.301 226 V C -0.521 175.366 176.094 -0.345 0.000 1.034 226 V CA -0.968 61.005 62.300 -0.544 0.000 0.865 226 V CB 1.879 32.915 31.823 -1.312 0.000 0.995 226 V HN 0.634 nan 8.190 nan 0.000 0.424 227 L N 5.356 126.453 121.223 -0.211 0.000 2.280 227 L HA 0.602 4.942 4.340 0.000 0.000 0.287 227 L C -1.090 175.779 176.870 -0.003 0.000 1.023 227 L CA -0.288 54.517 54.840 -0.057 0.000 0.819 227 L CB 1.090 43.134 42.059 -0.025 0.000 1.212 227 L HN 0.689 nan 8.230 nan 0.000 0.420 228 Y N 6.175 126.468 120.300 -0.011 0.000 2.385 228 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 228 Y C -0.632 175.307 175.900 0.066 0.000 0.965 228 Y CA -0.722 57.415 58.100 0.063 0.000 1.180 228 Y CB 0.760 39.345 38.460 0.208 0.000 1.139 228 Y HN 0.587 nan 8.280 nan 0.000 0.502 229 I N 7.024 127.318 120.570 -0.459 0.000 2.307 229 I HA 0.397 4.567 4.170 0.000 0.000 0.287 229 I C 0.023 175.837 176.117 -0.505 0.000 1.054 229 I CA -0.534 60.564 61.300 -0.335 0.000 1.218 229 I CB 0.657 38.564 38.000 -0.155 0.000 1.398 229 I HN 0.763 nan 8.210 nan 0.000 0.475 230 A N 3.893 126.490 122.820 -0.373 0.000 2.362 230 A HA 0.386 4.706 4.320 0.000 0.000 0.276 230 A C 1.106 178.709 177.584 0.032 0.000 1.153 230 A CA -0.381 51.560 52.037 -0.158 0.000 0.813 230 A CB 0.106 19.174 19.000 0.115 0.000 1.081 230 A HN 0.793 nan 8.150 nan 0.000 0.507 231 T N -0.638 113.951 114.554 0.059 0.000 3.272 231 T HA 0.372 4.722 4.350 0.000 0.000 0.250 231 T C 0.436 175.185 174.700 0.082 0.000 1.082 231 T CA 0.394 62.585 62.100 0.151 0.000 0.968 231 T CB -0.921 68.010 68.868 0.104 0.000 1.015 231 T HN 1.521 nan 8.240 nan 0.000 0.563 232 S N -0.962 114.797 115.700 0.099 0.000 2.587 232 S HA 0.330 4.800 4.470 0.000 0.000 0.269 232 S C 0.450 175.109 174.600 0.098 0.000 1.154 232 S CA -0.720 57.514 58.200 0.057 0.000 0.824 232 S CB 1.557 64.750 63.200 -0.012 0.000 1.118 232 S HN 0.098 nan 8.310 nan 0.000 0.462 233 Q N 0.128 119.977 119.800 0.081 0.000 2.084 233 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 233 Q C 1.504 177.547 176.000 0.072 0.000 0.978 233 Q CA 2.403 58.254 55.803 0.081 0.000 0.844 233 Q CB -0.537 28.240 28.738 0.064 0.000 0.898 233 Q HN 0.823 nan 8.270 nan 0.000 0.426 234 I N 0.659 121.261 120.570 0.053 0.000 2.163 234 I HA -0.313 3.857 4.170 0.000 0.000 0.243 234 I C 2.165 178.325 176.117 0.072 0.000 1.085 234 I CA 1.233 62.561 61.300 0.048 0.000 1.347 234 I CB -0.661 37.356 38.000 0.029 0.000 1.044 234 I HN 0.203 nan 8.210 nan 0.000 0.408 235 L N 0.113 121.398 121.223 0.103 0.000 2.042 235 L HA -0.258 4.082 4.340 0.000 0.000 0.210 235 L C 2.336 179.346 176.870 0.233 0.000 1.076 235 L CA 1.733 56.678 54.840 0.174 0.000 0.749 235 L CB -0.788 41.399 42.059 0.213 0.000 0.893 235 L HN 0.292 nan 8.230 nan 0.000 0.432 236 D N 0.156 120.684 120.400 0.212 0.000 2.078 236 D HA -0.211 4.429 4.640 0.000 0.000 0.193 236 D C 1.768 178.137 176.300 0.116 0.000 0.990 236 D CA 1.440 55.567 54.000 0.212 0.000 0.827 236 D CB -0.017 40.880 40.800 0.162 0.000 0.975 236 D HN 0.170 nan 8.370 nan 0.000 0.451 237 D N -0.190 120.255 120.400 0.075 0.000 2.182 237 D HA -0.147 4.493 4.640 0.000 0.000 0.201 237 D C 1.861 178.167 176.300 0.009 0.000 0.986 237 D CA 0.765 54.787 54.000 0.036 0.000 0.847 237 D CB -0.268 40.552 40.800 0.032 0.000 0.942 237 D HN 0.320 nan 8.370 nan 0.000 0.467 238 E N 0.149 120.357 120.200 0.015 0.000 2.023 238 E HA -0.155 4.195 4.350 0.000 0.000 0.196 238 E C 1.973 178.519 176.600 -0.091 0.000 1.003 238 E CA 0.982 57.368 56.400 -0.022 0.000 0.809 238 E CB -0.197 29.502 29.700 -0.002 0.000 0.755 238 E HN 0.139 nan 8.360 nan 0.000 0.449 239 M N -0.515 119.006 119.600 -0.131 0.000 2.319 239 M HA 0.087 4.567 4.480 0.000 0.000 0.265 239 M C 1.836 178.025 176.300 -0.185 0.000 1.068 239 M CA 1.434 56.569 55.300 -0.276 0.000 1.118 239 M CB 0.011 32.260 32.600 -0.585 0.000 1.395 239 M HN 0.202 nan 8.290 nan 0.000 0.435 240 A N -0.118 122.654 122.820 -0.079 0.000 1.972 240 A HA -0.021 4.299 4.320 0.000 0.000 0.219 240 A C 2.254 179.765 177.584 -0.122 0.000 1.169 240 A CA 1.803 53.800 52.037 -0.065 0.000 0.635 240 A CB -1.076 17.918 19.000 -0.010 0.000 0.810 240 A HN 0.603 nan 8.150 nan 0.000 0.446 241 A N -0.607 122.145 122.820 -0.114 0.000 1.898 241 A HA -0.021 4.299 4.320 0.000 0.000 0.214 241 A C 2.218 179.702 177.584 -0.168 0.000 1.183 241 A CA 1.208 53.178 52.037 -0.112 0.000 0.622 241 A CB -0.396 18.593 19.000 -0.019 0.000 0.824 241 A HN 0.493 nan 8.150 nan 0.000 0.444 242 R N -0.432 119.952 120.500 -0.193 0.000 2.082 242 R HA -0.115 4.225 4.340 0.000 0.000 0.234 242 R C 1.993 178.067 176.300 -0.377 0.000 1.136 242 R CA 1.903 57.829 56.100 -0.289 0.000 0.935 242 R CB -0.555 29.466 30.300 -0.464 0.000 0.842 242 R HN 0.566 nan 8.270 nan 0.000 0.430 243 I N 0.734 121.064 120.570 -0.400 0.000 2.248 243 I HA -0.310 3.860 4.170 0.000 0.000 0.248 243 I C 2.264 178.212 176.117 -0.281 0.000 1.107 243 I CA 1.129 62.221 61.300 -0.347 0.000 1.373 243 I CB -0.235 37.617 38.000 -0.246 0.000 1.055 243 I HN 0.178 nan 8.210 nan 0.000 0.418 244 Q N -0.181 119.387 119.800 -0.386 0.000 2.439 244 Q HA -0.158 4.182 4.340 0.000 0.000 0.211 244 Q C 1.753 177.416 176.000 -0.560 0.000 0.978 244 Q CA 1.327 56.839 55.803 -0.485 0.000 0.897 244 Q CB -0.236 28.115 28.738 -0.645 0.000 0.956 244 Q HN 0.633 nan 8.270 nan 0.000 0.483 245 H N -2.671 116.387 119.070 -0.019 0.000 2.393 245 H HA 0.127 4.683 4.556 0.000 0.000 0.301 245 H C 1.188 176.580 175.328 0.107 0.000 1.019 245 H CA 0.705 56.783 56.048 0.050 0.000 1.311 245 H CB -0.184 29.617 29.762 0.066 0.000 1.475 245 H HN 0.286 nan 8.280 nan 0.000 0.572 246 H N 1.950 120.981 119.070 -0.066 0.000 2.556 246 H HA -0.009 4.547 4.556 0.000 0.000 0.268 246 H C 1.976 177.237 175.328 -0.111 0.000 0.996 246 H CA 0.680 56.660 56.048 -0.113 0.000 1.157 246 H CB 0.089 29.718 29.762 -0.223 0.000 1.355 246 H HN 0.476 nan 8.280 nan 0.000 0.597 247 K N 0.590 121.001 120.400 0.019 0.000 2.009 247 K HA -0.168 4.152 4.320 0.000 0.000 0.210 247 K C 0.944 177.556 176.600 0.021 0.000 1.049 247 K CA 2.222 58.502 56.287 -0.012 0.000 0.929 247 K CB -0.170 32.303 32.500 -0.045 0.000 0.714 247 K HN 0.195 nan 8.250 nan 0.000 0.440 248 D N 0.704 121.118 120.400 0.023 0.000 2.103 248 D HA -0.022 4.618 4.640 0.000 0.000 0.199 248 D C 2.170 178.479 176.300 0.014 0.000 0.978 248 D CA 1.280 55.294 54.000 0.023 0.000 0.829 248 D CB -0.455 40.360 40.800 0.025 0.000 0.981 248 D HN 0.422 nan 8.370 nan 0.000 0.464 249 G N 0.848 109.646 108.800 -0.004 0.000 2.545 249 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 249 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 249 G C 1.236 176.132 174.900 -0.006 0.000 1.218 249 G CA 1.336 46.419 45.100 -0.027 0.000 0.787 249 G HN 0.528 nan 8.290 nan 0.000 0.571 250 R N 0.234 120.738 120.500 0.007 0.000 2.822 250 R HA 0.503 4.843 4.340 0.000 0.000 0.277 250 R C -2.139 174.198 176.300 0.063 0.000 1.102 250 R CA 0.027 56.151 56.100 0.040 0.000 1.207 250 R CB -1.014 29.327 30.300 0.069 0.000 1.139 250 R HN 0.353 nan 8.270 nan 0.000 0.557 251 P HA 0.400 nan 4.420 nan 0.000 0.362 251 P C -1.667 175.705 177.300 0.120 0.000 1.654 251 P CA 0.005 63.159 63.100 0.090 0.000 1.538 251 P CB 1.030 32.768 31.700 0.063 0.000 1.859 252 A N 0.007 122.930 122.820 0.172 0.000 2.355 252 A HA 0.585 4.905 4.320 0.000 0.000 0.317 252 A C -0.919 176.843 177.584 0.298 0.000 1.094 252 A CA -0.528 51.639 52.037 0.218 0.000 0.764 252 A CB 0.938 20.088 19.000 0.250 0.000 1.230 252 A HN 0.153 nan 8.150 nan 0.000 0.448 253 H N 1.606 120.762 119.070 0.143 0.000 2.604 253 H HA 0.350 4.906 4.556 0.000 0.000 0.306 253 H C -1.567 173.843 175.328 0.136 0.000 1.075 253 H CA 0.175 56.311 56.048 0.147 0.000 1.357 253 H CB 0.454 30.259 29.762 0.072 0.000 1.426 253 H HN 0.654 nan 8.280 nan 0.000 0.470 254 W N 5.513 126.546 121.300 -0.445 0.000 2.689 254 W HA 0.465 5.125 4.660 0.000 0.000 0.340 254 W C 0.045 176.374 176.519 -0.317 0.000 1.060 254 W CA -0.680 56.514 57.345 -0.251 0.000 1.218 254 W CB 1.250 30.600 29.460 -0.183 0.000 1.410 254 W HN 0.600 nan 8.180 nan 0.000 0.528 255 R N 0.247 120.849 120.500 0.170 0.000 2.716 255 R HA 0.765 5.105 4.340 0.000 0.000 0.271 255 R C -1.189 175.238 176.300 0.212 0.000 1.028 255 R CA -0.761 55.434 56.100 0.158 0.000 0.883 255 R CB 1.686 32.105 30.300 0.199 0.000 1.250 255 R HN 0.440 nan 8.270 nan 0.000 0.465 256 T N -1.195 113.473 114.554 0.189 0.000 2.916 256 T HA 0.886 5.236 4.350 0.000 0.000 0.292 256 T C -0.863 173.923 174.700 0.143 0.000 1.064 256 T CA -0.467 61.772 62.100 0.232 0.000 1.011 256 T CB 2.037 71.059 68.868 0.258 0.000 1.152 256 T HN 0.992 nan 8.240 nan 0.000 0.510 257 A N 1.165 124.057 122.820 0.121 0.000 2.513 257 A HA 0.603 4.923 4.320 0.000 0.000 0.296 257 A C -0.765 176.848 177.584 0.048 0.000 1.052 257 A CA -0.717 51.360 52.037 0.066 0.000 0.714 257 A CB 1.411 20.433 19.000 0.037 0.000 1.279 257 A HN 0.894 nan 8.150 nan 0.000 0.397 258 E N 1.211 121.448 120.200 0.062 0.000 2.044 258 E HA 0.442 4.792 4.350 0.000 0.000 0.282 258 E C -1.208 175.423 176.600 0.052 0.000 1.031 258 E CA -0.061 56.392 56.400 0.087 0.000 0.824 258 E CB 0.885 30.658 29.700 0.120 0.000 1.076 258 E HN 0.738 nan 8.360 nan 0.000 0.395 259 C N 7.308 126.641 119.300 0.055 0.000 2.811 259 C HA 0.549 5.009 4.460 0.000 0.000 0.352 259 C C -0.844 174.171 174.990 0.043 0.000 1.098 259 C CA -0.549 58.429 59.018 -0.066 0.000 1.295 259 C CB 0.472 28.165 27.740 -0.079 0.000 1.758 259 C HN 0.979 nan 8.230 nan 0.000 0.488 260 W N 4.653 125.945 121.300 -0.014 0.000 1.948 260 W HA 0.461 5.121 4.660 0.000 0.000 0.300 260 W C -0.115 176.380 176.519 -0.041 0.000 0.890 260 W CA -0.469 56.864 57.345 -0.020 0.000 1.799 260 W CB -0.385 29.072 29.460 -0.005 0.000 1.073 260 W HN 0.609 nan 8.180 nan 0.000 0.499 261 R N 0.770 121.096 120.500 -0.291 0.000 2.536 261 R HA 0.154 4.494 4.340 0.000 0.000 0.269 261 R C -0.829 175.336 176.300 -0.225 0.000 1.113 261 R CA -0.985 54.907 56.100 -0.345 0.000 0.948 261 R CB 0.936 30.854 30.300 -0.637 0.000 1.237 261 R HN 0.369 nan 8.270 nan 0.000 0.441 262 H N 2.493 121.508 119.070 -0.092 0.000 2.847 262 H HA -0.145 4.411 4.556 0.000 0.000 0.336 262 H C 0.810 176.097 175.328 -0.067 0.000 1.221 262 H CA 0.144 56.147 56.048 -0.076 0.000 1.162 262 H CB -0.761 28.944 29.762 -0.096 0.000 1.566 262 H HN 0.486 nan 8.280 nan 0.000 0.430 263 L N 0.554 121.813 121.223 0.061 0.000 2.376 263 L HA -0.107 4.233 4.340 0.000 0.000 0.219 263 L C 2.184 179.069 176.870 0.024 0.000 1.133 263 L CA 1.357 56.213 54.840 0.026 0.000 0.816 263 L CB -0.169 41.900 42.059 0.017 0.000 0.933 263 L HN 0.548 nan 8.230 nan 0.000 0.449 264 D N -1.919 118.506 120.400 0.042 0.000 2.309 264 D HA -0.173 4.467 4.640 0.000 0.000 0.212 264 D C 1.838 178.137 176.300 -0.002 0.000 0.968 264 D CA 1.134 55.145 54.000 0.018 0.000 0.882 264 D CB -0.699 40.113 40.800 0.020 0.000 0.918 264 D HN 0.134 nan 8.370 nan 0.000 0.503 265 T N -0.043 114.511 114.554 0.000 0.000 2.867 265 T HA -0.016 4.334 4.350 0.000 0.000 0.268 265 T C 1.393 176.083 174.700 -0.018 0.000 1.057 265 T CA 0.572 62.661 62.100 -0.018 0.000 1.136 265 T CB 0.066 68.925 68.868 -0.015 0.000 0.874 265 T HN 0.064 nan 8.240 nan 0.000 0.466 266 L N -0.217 120.999 121.223 -0.013 0.000 2.537 266 L HA 0.438 4.778 4.340 0.000 0.000 0.224 266 L C 0.628 177.489 176.870 -0.015 0.000 1.065 266 L CA 0.599 55.430 54.840 -0.015 0.000 0.860 266 L CB 0.090 42.138 42.059 -0.018 0.000 1.086 266 L HN 0.207 nan 8.230 nan 0.000 0.482 267 I N 0.932 121.496 120.570 -0.011 0.000 2.243 267 I HA 0.116 4.286 4.170 0.000 0.000 0.289 267 I C 0.389 176.501 176.117 -0.009 0.000 1.140 267 I CA -0.197 61.098 61.300 -0.010 0.000 1.289 267 I CB -0.293 37.705 38.000 -0.004 0.000 1.498 267 I HN 0.156 nan 8.210 nan 0.000 0.561 268 T N 0.286 114.833 114.554 -0.013 0.000 2.936 268 T HA 0.566 4.916 4.350 0.000 0.000 0.282 268 T C 1.093 175.785 174.700 -0.013 0.000 1.003 268 T CA -0.372 61.719 62.100 -0.014 0.000 1.005 268 T CB 2.363 71.221 68.868 -0.017 0.000 1.097 268 T HN 0.364 nan 8.240 nan 0.000 0.532 269 A N 0.234 123.047 122.820 -0.013 0.000 2.072 269 A HA 0.124 4.444 4.320 0.000 0.000 0.216 269 A C 1.321 178.897 177.584 -0.013 0.000 1.156 269 A CA 0.942 52.973 52.037 -0.011 0.000 0.701 269 A CB -0.900 18.093 19.000 -0.010 0.000 0.816 269 A HN 0.936 nan 8.150 nan 0.000 0.458 270 D N -0.406 119.985 120.400 -0.014 0.000 2.323 270 D HA 0.238 4.878 4.640 0.000 0.000 0.239 270 D C 0.156 176.447 176.300 -0.016 0.000 1.129 270 D CA -0.001 53.990 54.000 -0.015 0.000 0.865 270 D CB -0.074 40.717 40.800 -0.016 0.000 0.913 270 D HN 0.335 nan 8.370 nan 0.000 0.517 271 L N 0.883 122.096 121.223 -0.017 0.000 2.334 271 L HA 0.524 4.864 4.340 0.000 0.000 0.277 271 L C 0.379 177.239 176.870 -0.018 0.000 1.075 271 L CA -1.167 53.662 54.840 -0.019 0.000 0.804 271 L CB 1.261 43.307 42.059 -0.021 0.000 1.174 271 L HN 0.082 nan 8.230 nan 0.000 0.438 272 A N 4.854 127.662 122.820 -0.021 0.000 2.388 272 A HA 0.377 4.697 4.320 0.000 0.000 0.257 272 A C -1.759 175.813 177.584 -0.019 0.000 1.095 272 A CA -1.188 50.838 52.037 -0.018 0.000 0.791 272 A CB 0.043 19.031 19.000 -0.020 0.000 1.029 272 A HN 0.597 nan 8.150 nan 0.000 0.489 273 P HA -0.062 nan 4.420 nan 0.000 0.234 273 P C 0.180 177.471 177.300 -0.015 0.000 1.167 273 P CA 0.987 64.079 63.100 -0.012 0.000 0.763 273 P CB 0.226 31.922 31.700 -0.007 0.000 0.835 274 D N -0.975 119.414 120.400 -0.018 0.000 2.355 274 D HA 0.008 4.648 4.640 0.000 0.000 0.206 274 D C 0.435 176.714 176.300 -0.034 0.000 1.010 274 D CA 0.388 54.376 54.000 -0.020 0.000 0.875 274 D CB 0.021 40.812 40.800 -0.015 0.000 0.966 274 D HN 0.148 nan 8.370 nan 0.000 0.512 275 D N 0.796 121.173 120.400 -0.039 0.000 2.361 275 D HA 0.401 5.041 4.640 0.000 0.000 0.239 275 D C 0.078 176.335 176.300 -0.071 0.000 1.200 275 D CA 0.296 54.262 54.000 -0.057 0.000 0.915 275 D CB 1.111 41.882 40.800 -0.047 0.000 1.170 275 D HN 0.007 nan 8.370 nan 0.000 0.444 276 A N 0.500 123.255 122.820 -0.108 0.000 2.556 276 A HA 0.755 5.075 4.320 0.000 0.000 0.294 276 A C -1.145 176.357 177.584 -0.136 0.000 1.091 276 A CA -0.590 51.375 52.037 -0.121 0.000 0.704 276 A CB 1.257 20.166 19.000 -0.152 0.000 1.300 276 A HN 0.434 nan 8.150 nan 0.000 0.406 277 I N 1.000 121.508 120.570 -0.103 0.000 2.571 277 I HA 0.358 4.529 4.170 0.000 0.000 0.289 277 I C -1.123 174.961 176.117 -0.056 0.000 1.115 277 I CA -0.142 61.107 61.300 -0.085 0.000 1.045 277 I CB 2.014 39.980 38.000 -0.056 0.000 1.238 277 I HN 0.557 nan 8.210 nan 0.000 0.424 278 L N 6.949 128.152 121.223 -0.034 0.000 2.298 278 L HA 0.575 4.915 4.340 0.000 0.000 0.284 278 L C -1.206 175.633 176.870 -0.052 0.000 1.013 278 L CA -0.719 54.147 54.840 0.042 0.000 0.824 278 L CB 1.622 43.818 42.059 0.228 0.000 1.221 278 L HN 0.544 nan 8.230 nan 0.000 0.418 279 L N 5.250 126.444 121.223 -0.048 0.000 2.296 279 L HA 0.504 4.844 4.340 0.000 0.000 0.286 279 L C -0.757 176.075 176.870 -0.063 0.000 1.023 279 L CA -0.102 54.671 54.840 -0.111 0.000 0.812 279 L CB 1.341 43.371 42.059 -0.048 0.000 1.223 279 L HN 0.626 nan 8.230 nan 0.000 0.421 280 E N 4.313 124.427 120.200 -0.143 0.000 2.291 280 E HA 0.317 4.667 4.350 0.000 0.000 0.276 280 E C -1.974 174.624 176.600 -0.003 0.000 0.896 280 E CA -0.599 55.802 56.400 0.002 0.000 0.774 280 E CB 2.153 31.948 29.700 0.160 0.000 1.227 280 E HN 0.690 nan 8.360 nan 0.000 0.413 281 C N 5.569 124.895 119.300 0.044 0.000 2.634 281 C HA 0.465 4.925 4.460 0.000 0.000 0.313 281 C C 1.606 176.635 174.990 0.066 0.000 1.198 281 C CA -0.611 58.446 59.018 0.065 0.000 1.605 281 C CB 0.440 28.227 27.740 0.078 0.000 2.196 281 C HN 0.930 nan 8.230 nan 0.000 0.486 282 I N 3.193 123.806 120.570 0.072 0.000 2.493 282 I HA -0.108 4.062 4.170 0.000 0.000 0.254 282 I C 2.382 178.557 176.117 0.096 0.000 1.160 282 I CA 2.136 63.482 61.300 0.076 0.000 1.445 282 I CB -0.785 37.254 38.000 0.066 0.000 1.086 282 I HN 0.952 nan 8.210 nan 0.000 0.433 283 T N -2.876 111.749 114.554 0.118 0.000 2.985 283 T HA -0.066 4.284 4.350 0.000 0.000 0.266 283 T C 1.721 176.542 174.700 0.202 0.000 1.076 283 T CA 1.213 63.433 62.100 0.199 0.000 1.135 283 T CB -0.583 68.438 68.868 0.254 0.000 0.890 283 T HN 0.163 nan 8.240 nan 0.000 0.480 284 T N 1.998 116.609 114.554 0.095 0.000 2.985 284 T HA 0.168 4.518 4.350 0.000 0.000 0.266 284 T C 1.835 176.499 174.700 -0.061 0.000 1.076 284 T CA 1.049 63.154 62.100 0.008 0.000 1.135 284 T CB -0.307 68.548 68.868 -0.022 0.000 0.890 284 T HN 0.482 nan 8.240 nan 0.000 0.480 285 M N 1.226 120.827 119.600 0.001 0.000 2.099 285 M HA -0.083 4.397 4.480 0.000 0.000 0.262 285 M C 2.041 178.351 176.300 0.016 0.000 1.067 285 M CA 1.579 56.885 55.300 0.010 0.000 1.124 285 M CB -0.437 32.241 32.600 0.130 0.000 1.353 285 M HN 0.033 nan 8.290 nan 0.000 0.410 286 V N 1.419 121.388 119.914 0.092 0.000 2.233 286 V HA -0.309 3.812 4.120 0.000 0.000 0.247 286 V C 2.763 178.937 176.094 0.134 0.000 1.050 286 V CA 2.622 65.004 62.300 0.137 0.000 1.010 286 V CB -1.728 30.219 31.823 0.207 0.000 0.637 286 V HN 0.790 nan 8.190 nan 0.000 0.444 287 T N -1.514 113.139 114.554 0.164 0.000 2.788 287 T HA -0.231 4.119 4.350 0.000 0.000 0.268 287 T C 1.758 176.483 174.700 0.041 0.000 1.044 287 T CA 1.695 63.847 62.100 0.087 0.000 1.139 287 T CB -0.589 68.264 68.868 -0.023 0.000 0.867 287 T HN 0.381 nan 8.240 nan 0.000 0.454 288 N N 1.644 120.263 118.700 -0.136 0.000 2.069 288 N HA 0.017 4.757 4.740 0.000 0.000 0.191 288 N C 1.837 177.176 175.510 -0.285 0.000 1.031 288 N CA 1.128 53.920 53.050 -0.429 0.000 0.852 288 N CB -0.661 37.142 38.487 -1.140 0.000 1.018 288 N HN 0.401 nan 8.380 nan 0.000 0.423 289 L N -0.088 121.063 121.223 -0.120 0.000 2.141 289 L HA -0.109 4.231 4.340 0.000 0.000 0.209 289 L C 1.981 178.808 176.870 -0.071 0.000 1.094 289 L CA 0.304 55.175 54.840 0.051 0.000 0.763 289 L CB -0.202 41.909 42.059 0.086 0.000 0.908 289 L HN 0.141 nan 8.230 nan 0.000 0.437 290 L N -1.093 120.047 121.223 -0.140 0.000 2.046 290 L HA -0.188 4.152 4.340 0.000 0.000 0.208 290 L C 2.221 178.712 176.870 -0.632 0.000 1.077 290 L CA 1.892 56.515 54.840 -0.363 0.000 0.747 290 L CB -0.741 41.158 42.059 -0.266 0.000 0.896 290 L HN 0.072 nan 8.230 nan 0.000 0.432 291 F N -0.832 119.059 119.950 -0.099 0.000 2.206 291 F HA -0.076 4.451 4.527 0.000 0.000 0.298 291 F C 2.385 178.128 175.800 -0.096 0.000 1.090 291 F CA 1.018 58.996 58.000 -0.036 0.000 1.323 291 F CB -1.002 38.011 39.000 0.022 0.000 1.028 291 F HN 0.104 nan 8.300 nan 0.000 0.492 292 A N 0.045 122.923 122.820 0.096 0.000 1.855 292 A HA -0.101 4.219 4.320 0.000 0.000 0.215 292 A C 2.237 179.783 177.584 -0.063 0.000 1.191 292 A CA 1.281 53.368 52.037 0.084 0.000 0.613 292 A CB -1.106 18.017 19.000 0.205 0.000 0.829 292 A HN 0.332 nan 8.150 nan 0.000 0.442 293 L N -0.524 120.596 121.223 -0.170 0.000 2.083 293 L HA -0.139 4.201 4.340 0.000 0.000 0.209 293 L C 2.702 179.305 176.870 -0.444 0.000 1.083 293 L CA 1.100 55.779 54.840 -0.268 0.000 0.752 293 L CB -0.534 41.352 42.059 -0.289 0.000 0.899 293 L HN 0.512 nan 8.230 nan 0.000 0.433 294 G N -1.298 107.061 108.800 -0.735 0.000 2.484 294 G HA2 0.187 4.147 3.960 0.000 0.000 0.218 294 G HA3 0.187 4.147 3.960 0.000 0.000 0.218 294 G C 1.138 175.816 174.900 -0.369 0.000 1.130 294 G CA 0.597 45.025 45.100 -1.119 0.000 0.784 294 G HN 0.565 nan 8.290 nan 0.000 0.543 295 G N 0.957 109.665 108.800 -0.154 0.000 2.622 295 G HA2 -0.393 3.567 3.960 0.000 0.000 0.307 295 G HA3 -0.393 3.567 3.960 0.000 0.000 0.307 295 G C 0.948 175.912 174.900 0.106 0.000 1.226 295 G CA 0.674 45.772 45.100 -0.003 0.000 0.997 295 G HN 0.758 nan 8.290 nan 0.000 0.551 296 E N 1.463 121.718 120.200 0.091 0.000 2.419 296 E HA 0.114 4.464 4.350 0.000 0.000 0.190 296 E C 0.504 177.189 176.600 0.141 0.000 1.040 296 E CA -0.043 56.424 56.400 0.113 0.000 0.900 296 E CB -0.407 29.334 29.700 0.068 0.000 1.054 296 E HN 0.560 nan 8.360 nan 0.000 0.462 297 N N 1.290 120.115 118.700 0.207 0.000 2.482 297 N HA 0.054 4.794 4.740 0.000 0.000 0.279 297 N C -0.875 174.804 175.510 0.282 0.000 1.182 297 N CA -0.620 52.567 53.050 0.228 0.000 0.969 297 N CB 1.082 39.723 38.487 0.257 0.000 1.201 297 N HN 0.098 nan 8.380 nan 0.000 0.523 298 D N 1.373 121.849 120.400 0.127 0.000 2.339 298 D HA 0.106 4.746 4.640 0.000 0.000 0.256 298 D C -1.702 174.447 176.300 -0.253 0.000 1.214 298 D CA -1.690 52.305 54.000 -0.007 0.000 0.877 298 D CB 0.942 41.734 40.800 -0.014 0.000 1.111 298 D HN 0.224 nan 8.370 nan 0.000 0.478 299 P HA -0.255 nan 4.420 nan 0.000 0.221 299 P C 0.938 177.690 177.300 -0.914 0.000 1.151 299 P CA 1.159 63.191 63.100 -1.780 0.000 0.843 299 P CB 0.223 30.996 31.700 -1.545 0.000 0.778 300 E N -0.042 119.927 120.200 -0.385 0.000 2.038 300 E HA -0.202 4.148 4.350 0.000 0.000 0.195 300 E C 1.716 178.286 176.600 -0.049 0.000 1.000 300 E CA 1.226 57.542 56.400 -0.140 0.000 0.803 300 E CB -0.522 29.135 29.700 -0.070 0.000 0.750 300 E HN 0.453 nan 8.360 nan 0.000 0.448 301 Q N -0.298 119.480 119.800 -0.037 0.000 2.491 301 Q HA -0.081 4.259 4.340 0.000 0.000 0.214 301 Q C -0.362 175.734 176.000 0.160 0.000 0.970 301 Q CA 0.205 56.048 55.803 0.067 0.000 0.960 301 Q CB -0.062 28.724 28.738 0.081 0.000 0.996 301 Q HN 0.151 nan 8.270 nan 0.000 0.524 302 W N 0.505 121.692 121.300 -0.188 0.000 2.251 302 W HA 0.169 4.829 4.660 0.000 0.000 0.329 302 W C 0.282 176.590 176.519 -0.351 0.000 1.234 302 W CA -1.463 55.631 57.345 -0.417 0.000 1.228 302 W CB 0.321 29.230 29.460 -0.918 0.000 1.135 302 W HN -0.098 nan 8.180 nan 0.000 0.576 303 D N 1.877 122.234 120.400 -0.072 0.000 2.518 303 D HA 0.079 4.719 4.640 0.000 0.000 0.230 303 D C 0.719 177.001 176.300 -0.031 0.000 1.138 303 D CA -0.358 53.636 54.000 -0.011 0.000 0.964 303 D CB -0.123 40.663 40.800 -0.023 0.000 1.011 303 D HN 0.188 nan 8.370 nan 0.000 0.517 304 Y N 1.437 121.745 120.300 0.014 0.000 2.315 304 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 304 Y C 2.377 178.292 175.900 0.024 0.000 1.154 304 Y CA 0.987 59.087 58.100 0.001 0.000 1.229 304 Y CB -0.637 37.769 38.460 -0.091 0.000 0.980 304 Y HN 0.430 nan 8.280 nan 0.000 0.540 305 A N 0.335 123.250 122.820 0.158 0.000 1.873 305 A HA -0.071 4.249 4.320 0.000 0.000 0.215 305 A C 2.500 180.114 177.584 0.050 0.000 1.186 305 A CA 1.778 53.875 52.037 0.100 0.000 0.616 305 A CB -1.204 17.844 19.000 0.080 0.000 0.823 305 A HN 0.402 nan 8.150 nan 0.000 0.442 306 A N 0.228 123.060 122.820 0.020 0.000 1.873 306 A HA -0.123 4.197 4.320 0.000 0.000 0.215 306 A C 2.281 179.839 177.584 -0.044 0.000 1.186 306 A CA 1.887 53.914 52.037 -0.018 0.000 0.616 306 A CB -0.692 18.286 19.000 -0.037 0.000 0.823 306 A HN 0.591 nan 8.150 nan 0.000 0.442 307 M N -0.717 118.836 119.600 -0.079 0.000 2.149 307 M HA -0.163 4.317 4.480 0.000 0.000 0.261 307 M C 2.049 178.322 176.300 -0.045 0.000 1.064 307 M CA 2.079 57.306 55.300 -0.121 0.000 1.102 307 M CB -0.801 31.654 32.600 -0.242 0.000 1.369 307 M HN 0.616 nan 8.290 nan 0.000 0.408 308 E N 1.531 121.738 120.200 0.012 0.000 2.051 308 E HA -0.208 4.142 4.350 0.000 0.000 0.192 308 E C 2.081 178.689 176.600 0.013 0.000 0.991 308 E CA 1.519 57.939 56.400 0.034 0.000 0.799 308 E CB 0.083 29.826 29.700 0.072 0.000 0.748 308 E HN 0.517 nan 8.360 nan 0.000 0.449 309 R N 0.308 120.812 120.500 0.007 0.000 2.096 309 R HA -0.059 4.282 4.340 0.000 0.000 0.235 309 R C 2.463 178.760 176.300 -0.006 0.000 1.127 309 R CA 1.157 57.259 56.100 0.003 0.000 0.968 309 R CB -0.415 29.886 30.300 0.002 0.000 0.861 309 R HN 0.172 nan 8.270 nan 0.000 0.440 310 A N 1.533 124.341 122.820 -0.020 0.000 1.908 310 A HA -0.148 4.172 4.320 0.000 0.000 0.218 310 A C 2.185 179.758 177.584 -0.019 0.000 1.181 310 A CA 1.354 53.375 52.037 -0.027 0.000 0.627 310 A CB -0.557 18.412 19.000 -0.052 0.000 0.818 310 A HN 0.205 nan 8.150 nan 0.000 0.445 311 I N -0.051 120.512 120.570 -0.013 0.000 2.315 311 I HA -0.204 3.966 4.170 0.000 0.000 0.248 311 I C 1.600 177.722 176.117 0.008 0.000 1.117 311 I CA 1.397 62.699 61.300 0.003 0.000 1.404 311 I CB -0.690 37.318 38.000 0.013 0.000 1.071 311 I HN 0.325 nan 8.210 nan 0.000 0.419 312 D N 1.180 121.584 120.400 0.006 0.000 2.144 312 D HA -0.164 4.476 4.640 0.000 0.000 0.200 312 D C 1.603 177.909 176.300 0.009 0.000 0.978 312 D CA 1.222 55.227 54.000 0.009 0.000 0.833 312 D CB -0.285 40.520 40.800 0.008 0.000 0.961 312 D HN 0.370 nan 8.370 nan 0.000 0.470 313 D N 0.941 121.344 120.400 0.006 0.000 2.097 313 D HA -0.151 4.490 4.640 0.000 0.000 0.195 313 D C 1.975 178.282 176.300 0.011 0.000 0.989 313 D CA 0.840 54.845 54.000 0.009 0.000 0.827 313 D CB -0.328 40.477 40.800 0.009 0.000 0.966 313 D HN 0.197 nan 8.370 nan 0.000 0.456 314 E N 0.229 120.428 120.200 -0.003 0.000 2.160 314 E HA -0.124 4.226 4.350 0.000 0.000 0.195 314 E C 2.002 178.607 176.600 0.009 0.000 0.991 314 E CA 0.632 57.023 56.400 -0.015 0.000 0.810 314 E CB -0.022 29.654 29.700 -0.040 0.000 0.742 314 E HN 0.175 nan 8.360 nan 0.000 0.466 315 I N 0.332 120.911 120.570 0.016 0.000 2.406 315 I HA -0.148 4.022 4.170 0.000 0.000 0.249 315 I C 2.081 178.211 176.117 0.022 0.000 1.122 315 I CA 0.820 62.133 61.300 0.022 0.000 1.431 315 I CB -0.848 37.164 38.000 0.021 0.000 1.087 315 I HN 0.230 nan 8.210 nan 0.000 0.424 316 Q N 0.714 120.526 119.800 0.019 0.000 2.181 316 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 316 Q C 2.239 178.253 176.000 0.024 0.000 0.980 316 Q CA 1.354 57.168 55.803 0.019 0.000 0.862 316 Q CB -0.199 28.549 28.738 0.017 0.000 0.905 316 Q HN 0.534 nan 8.270 nan 0.000 0.429 317 I N 0.013 120.602 120.570 0.032 0.000 2.676 317 I HA -0.220 3.950 4.170 0.000 0.000 0.259 317 I C 1.981 178.121 176.117 0.039 0.000 1.194 317 I CA 0.401 61.728 61.300 0.045 0.000 1.473 317 I CB 0.022 38.070 38.000 0.080 0.000 1.096 317 I HN 0.145 nan 8.210 nan 0.000 0.443 318 L N -0.246 120.996 121.223 0.032 0.000 2.357 318 L HA 0.158 4.498 4.340 0.000 0.000 0.211 318 L C 2.057 178.941 176.870 0.022 0.000 1.075 318 L CA 1.241 56.098 54.840 0.027 0.000 0.830 318 L CB -0.081 41.995 42.059 0.029 0.000 0.996 318 L HN -0.004 nan 8.230 nan 0.000 0.467 319 I N 0.415 120.998 120.570 0.022 0.000 2.179 319 I HA -0.257 3.913 4.170 0.000 0.000 0.242 319 I C 2.545 178.672 176.117 0.016 0.000 1.088 319 I CA 1.447 62.758 61.300 0.019 0.000 1.357 319 I CB -0.285 37.726 38.000 0.018 0.000 1.051 319 I HN 0.413 nan 8.210 nan 0.000 0.409 320 A N 0.075 122.904 122.820 0.016 0.000 1.970 320 A HA 0.029 4.349 4.320 0.000 0.000 0.216 320 A C 2.341 179.931 177.584 0.011 0.000 1.170 320 A CA 1.285 53.329 52.037 0.012 0.000 0.645 320 A CB -0.622 18.386 19.000 0.013 0.000 0.816 320 A HN 0.412 nan 8.150 nan 0.000 0.447 321 A N -1.759 121.069 122.820 0.014 0.000 2.206 321 A HA 0.056 4.376 4.320 0.000 0.000 0.211 321 A C 1.890 179.478 177.584 0.007 0.000 1.158 321 A CA 1.212 53.255 52.037 0.010 0.000 0.761 321 A CB -0.821 18.187 19.000 0.013 0.000 0.801 321 A HN 0.552 nan 8.150 nan 0.000 0.473 322 C N -2.137 117.169 119.300 0.010 0.000 2.527 322 C HA 0.082 4.542 4.460 0.000 0.000 0.280 322 C C 2.618 177.614 174.990 0.009 0.000 1.353 322 C CA 0.715 59.739 59.018 0.010 0.000 1.749 322 C CB -0.616 27.133 27.740 0.015 0.000 2.088 322 C HN 0.716 nan 8.230 nan 0.000 0.508 323 Q N 0.991 120.797 119.800 0.009 0.000 2.020 323 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 323 Q C 2.269 178.272 176.000 0.005 0.000 0.982 323 Q CA 1.752 57.559 55.803 0.008 0.000 0.838 323 Q CB -0.045 28.697 28.738 0.008 0.000 0.899 323 Q HN 0.556 nan 8.270 nan 0.000 0.423 324 R N -1.360 119.142 120.500 0.003 0.000 2.236 324 R HA 0.091 4.431 4.340 0.000 0.000 0.208 324 R C 0.303 176.602 176.300 -0.002 0.000 1.036 324 R CA 0.009 56.108 56.100 -0.000 0.000 1.001 324 R CB -0.167 30.131 30.300 -0.002 0.000 0.896 324 R HN 0.187 nan 8.270 nan 0.000 0.464 325 C N 2.274 121.573 119.300 -0.002 0.000 2.629 325 C HA 0.179 4.639 4.460 0.000 0.000 0.410 325 C C -1.052 173.935 174.990 -0.004 0.000 1.339 325 C CA -1.760 57.256 59.018 -0.004 0.000 1.810 325 C CB 0.788 28.524 27.740 -0.005 0.000 2.549 325 C HN 0.294 nan 8.230 nan 0.000 0.589 326 P HA 0.113 nan 4.420 nan 0.000 0.226 326 P C 0.193 177.487 177.300 -0.010 0.000 1.161 326 P CA 0.675 63.771 63.100 -0.007 0.000 0.804 326 P CB -0.020 31.675 31.700 -0.009 0.000 0.829 327 A N 0.868 123.680 122.820 -0.015 0.000 2.351 327 A HA 0.249 4.569 4.320 0.000 0.000 0.257 327 A C 0.394 177.967 177.584 -0.019 0.000 1.087 327 A CA -0.460 51.564 52.037 -0.022 0.000 0.798 327 A CB -0.131 18.850 19.000 -0.031 0.000 1.033 327 A HN 0.032 nan 8.150 nan 0.000 0.488 328 K N 1.988 122.374 120.400 -0.024 0.000 2.378 328 K HA 0.362 4.682 4.320 0.000 0.000 0.288 328 K C -1.102 175.485 176.600 -0.021 0.000 1.057 328 K CA -0.176 56.101 56.287 -0.016 0.000 0.971 328 K CB 0.202 32.691 32.500 -0.017 0.000 0.975 328 K HN 0.321 nan 8.250 nan 0.000 0.475 329 V N 5.284 125.195 119.914 -0.005 0.000 2.427 329 V HA 0.296 4.416 4.120 0.000 0.000 0.286 329 V C -0.457 175.645 176.094 0.013 0.000 1.034 329 V CA -0.865 61.434 62.300 -0.003 0.000 0.893 329 V CB 1.575 33.400 31.823 0.003 0.000 0.982 329 V HN 0.581 nan 8.190 nan 0.000 0.452 330 V N 6.364 126.284 119.914 0.011 0.000 2.487 330 V HA 0.482 4.602 4.120 0.000 0.000 0.298 330 V C -0.340 175.779 176.094 0.042 0.000 1.028 330 V CA -0.514 61.804 62.300 0.031 0.000 0.860 330 V CB 1.811 33.646 31.823 0.019 0.000 0.991 330 V HN 0.625 nan 8.190 nan 0.000 0.427 331 L N 5.350 126.610 121.223 0.061 0.000 2.280 331 L HA 0.579 4.919 4.340 0.000 0.000 0.287 331 L C -0.566 176.353 176.870 0.082 0.000 1.023 331 L CA -0.747 54.130 54.840 0.062 0.000 0.819 331 L CB 1.820 43.913 42.059 0.057 0.000 1.212 331 L HN 0.344 nan 8.230 nan 0.000 0.420 332 V N 2.700 122.663 119.914 0.080 0.000 2.364 332 V HA 0.406 4.527 4.120 0.000 0.000 0.272 332 V C 0.363 176.510 176.094 0.088 0.000 1.036 332 V CA -0.036 62.321 62.300 0.096 0.000 0.880 332 V CB 1.459 33.347 31.823 0.109 0.000 0.991 332 V HN 0.841 nan 8.190 nan 0.000 0.460 333 T N 4.207 118.815 114.554 0.091 0.000 2.773 333 T HA 0.584 4.934 4.350 0.000 0.000 0.278 333 T C -0.832 173.917 174.700 0.082 0.000 1.011 333 T CA -0.633 61.516 62.100 0.081 0.000 1.014 333 T CB 1.806 70.714 68.868 0.067 0.000 1.293 333 T HN 0.659 nan 8.240 nan 0.000 0.554 334 N N 1.133 119.879 118.700 0.078 0.000 2.240 334 N HA 0.521 5.261 4.740 0.000 0.000 0.302 334 N C -1.818 173.726 175.510 0.056 0.000 1.106 334 N CA -0.636 52.460 53.050 0.077 0.000 0.778 334 N CB 2.023 40.570 38.487 0.101 0.000 1.431 334 N HN 0.549 nan 8.380 nan 0.000 0.479 335 E N 0.545 120.775 120.200 0.051 0.000 2.174 335 E HA 0.395 4.745 4.350 0.000 0.000 0.282 335 E C -0.409 176.215 176.600 0.040 0.000 0.992 335 E CA -0.499 55.921 56.400 0.032 0.000 0.803 335 E CB 0.773 30.491 29.700 0.031 0.000 1.090 335 E HN 0.358 nan 8.360 nan 0.000 0.396 336 V N 1.738 121.667 119.914 0.025 0.000 3.265 336 V HA 0.564 4.684 4.120 0.000 0.000 0.346 336 V C 0.491 176.599 176.094 0.022 0.000 1.447 336 V CA 0.292 62.621 62.300 0.048 0.000 1.179 336 V CB 0.624 32.512 31.823 0.108 0.000 1.103 336 V HN 0.555 nan 8.190 nan 0.000 0.530 337 G N 0.482 109.283 108.800 0.001 0.000 3.735 337 G HA2 0.332 4.292 3.960 0.000 0.000 0.283 337 G HA3 0.332 4.292 3.960 0.000 0.000 0.283 337 G C 0.582 175.479 174.900 -0.005 0.000 1.007 337 G CA -0.055 45.039 45.100 -0.010 0.000 0.821 337 G HN 0.355 nan 8.290 nan 0.000 0.505 338 M N 1.327 120.929 119.600 0.004 0.000 2.475 338 M HA 0.272 4.752 4.480 0.000 0.000 0.261 338 M C 1.017 177.321 176.300 0.006 0.000 1.177 338 M CA -0.013 55.289 55.300 0.003 0.000 0.979 338 M CB 0.852 33.456 32.600 0.006 0.000 1.482 338 M HN 0.132 nan 8.290 nan 0.000 0.484 339 G N 0.864 109.669 108.800 0.008 0.000 2.971 339 G HA2 0.661 4.621 3.960 0.000 0.000 0.235 339 G HA3 0.661 4.621 3.960 0.000 0.000 0.235 339 G C -0.759 174.143 174.900 0.004 0.000 1.351 339 G CA -0.590 44.516 45.100 0.009 0.000 1.039 339 G HN 0.089 nan 8.290 nan 0.000 0.563 340 I N -0.244 120.328 120.570 0.004 0.000 2.612 340 I HA 0.221 4.391 4.170 0.000 0.000 0.295 340 I C 0.525 176.640 176.117 -0.003 0.000 1.011 340 I CA -0.155 61.144 61.300 -0.001 0.000 1.326 340 I CB 1.963 39.963 38.000 -0.001 0.000 1.427 340 I HN 0.062 nan 8.210 nan 0.000 0.537 341 V N 8.865 128.772 119.914 -0.012 0.000 2.434 341 V HA 0.045 4.165 4.120 0.000 0.000 0.281 341 V C -1.708 174.377 176.094 -0.015 0.000 1.005 341 V CA -1.067 61.221 62.300 -0.020 0.000 1.089 341 V CB -0.521 31.283 31.823 -0.032 0.000 0.978 341 V HN 0.650 nan 8.190 nan 0.000 0.474 342 P HA 0.099 nan 4.420 nan 0.000 0.267 342 P C 0.591 177.884 177.300 -0.012 0.000 1.200 342 P CA -0.045 63.055 63.100 -0.000 0.000 0.772 342 P CB 0.801 32.512 31.700 0.018 0.000 0.855 343 E N 0.569 120.764 120.200 -0.007 0.000 2.140 343 E HA -0.066 4.284 4.350 0.000 0.000 0.191 343 E C 0.755 177.349 176.600 -0.010 0.000 0.973 343 E CA 0.204 56.597 56.400 -0.012 0.000 0.829 343 E CB -0.166 29.529 29.700 -0.008 0.000 0.781 343 E HN 0.493 nan 8.360 nan 0.000 0.466 344 N N 2.023 120.722 118.700 -0.003 0.000 2.429 344 N HA -0.050 4.690 4.740 0.000 0.000 0.271 344 N C 0.570 176.085 175.510 0.007 0.000 1.272 344 N CA 0.096 53.147 53.050 0.001 0.000 0.921 344 N CB 0.705 39.197 38.487 0.007 0.000 1.128 344 N HN -0.067 nan 8.380 nan 0.000 0.481 345 R N 2.564 123.067 120.500 0.005 0.000 2.119 345 R HA -0.204 4.136 4.340 0.000 0.000 0.246 345 R C 1.857 178.208 176.300 0.085 0.000 1.146 345 R CA 1.440 57.556 56.100 0.027 0.000 0.962 345 R CB -0.498 29.815 30.300 0.020 0.000 0.863 345 R HN 0.583 nan 8.270 nan 0.000 0.442 346 L N 0.237 121.487 121.223 0.045 0.000 2.027 346 L HA 0.012 4.352 4.340 0.000 0.000 0.206 346 L C 2.117 179.083 176.870 0.160 0.000 1.074 346 L CA 2.122 57.013 54.840 0.086 0.000 0.745 346 L CB -0.938 41.138 42.059 0.029 0.000 0.898 346 L HN 0.177 nan 8.230 nan 0.000 0.433 347 A N -0.371 122.518 122.820 0.115 0.000 1.902 347 A HA -0.241 4.079 4.320 0.000 0.000 0.217 347 A C 2.513 180.192 177.584 0.158 0.000 1.181 347 A CA 1.786 53.917 52.037 0.158 0.000 0.623 347 A CB -0.653 18.402 19.000 0.091 0.000 0.818 347 A HN 0.501 nan 8.150 nan 0.000 0.443 348 R N -1.441 119.084 120.500 0.043 0.000 2.096 348 R HA -0.216 4.124 4.340 0.000 0.000 0.240 348 R C 2.105 178.321 176.300 -0.139 0.000 1.139 348 R CA 2.165 58.217 56.100 -0.079 0.000 0.952 348 R CB -0.408 29.782 30.300 -0.184 0.000 0.854 348 R HN 0.764 nan 8.270 nan 0.000 0.436 349 H N -1.590 117.428 119.070 -0.086 0.000 2.326 349 H HA -0.132 4.424 4.556 0.000 0.000 0.301 349 H C 1.610 176.955 175.328 0.027 0.000 1.081 349 H CA 1.956 57.939 56.048 -0.107 0.000 1.334 349 H CB -0.238 29.316 29.762 -0.347 0.000 1.385 349 H HN 0.199 nan 8.280 nan 0.000 0.504 350 F N 1.617 121.645 119.950 0.130 0.000 2.095 350 F HA -0.210 4.317 4.527 0.000 0.000 0.298 350 F C 2.563 178.395 175.800 0.053 0.000 1.104 350 F CA 1.513 59.575 58.000 0.103 0.000 1.232 350 F CB -0.257 38.800 39.000 0.095 0.000 0.987 350 F HN -0.103 nan 8.300 nan 0.000 0.475 351 R N 0.172 120.626 120.500 -0.078 0.000 2.103 351 R HA -0.199 4.141 4.340 0.000 0.000 0.242 351 R C 1.883 178.054 176.300 -0.215 0.000 1.142 351 R CA 2.144 58.142 56.100 -0.171 0.000 0.960 351 R CB -0.498 29.794 30.300 -0.012 0.000 0.858 351 R HN 0.327 nan 8.270 nan 0.000 0.439 352 D N 0.023 120.332 120.400 -0.151 0.000 2.084 352 D HA -0.098 4.542 4.640 0.000 0.000 0.199 352 D C 1.934 178.158 176.300 -0.127 0.000 0.981 352 D CA 1.210 55.138 54.000 -0.120 0.000 0.841 352 D CB -0.285 40.457 40.800 -0.097 0.000 0.997 352 D HN 0.195 nan 8.370 nan 0.000 0.454 353 I N 1.360 121.868 120.570 -0.104 0.000 2.143 353 I HA -0.353 3.817 4.170 0.000 0.000 0.245 353 I C 2.380 178.400 176.117 -0.162 0.000 1.068 353 I CA 1.542 62.793 61.300 -0.082 0.000 1.326 353 I CB -0.299 37.700 38.000 -0.002 0.000 1.028 353 I HN -0.049 nan 8.210 nan 0.000 0.412 354 A N 0.588 123.196 122.820 -0.353 0.000 2.019 354 A HA -0.098 4.222 4.320 0.000 0.000 0.219 354 A C 2.389 179.849 177.584 -0.207 0.000 1.164 354 A CA 1.823 53.634 52.037 -0.376 0.000 0.644 354 A CB -1.227 17.290 19.000 -0.804 0.000 0.805 354 A HN 0.515 nan 8.150 nan 0.000 0.449 355 G N -0.560 108.134 108.800 -0.177 0.000 2.396 355 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 355 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 355 G C 1.759 176.618 174.900 -0.068 0.000 1.166 355 G CA 0.652 45.690 45.100 -0.103 0.000 0.793 355 G HN 0.565 nan 8.290 nan 0.000 0.533 356 R N -0.142 120.319 120.500 -0.066 0.000 2.090 356 R HA 0.065 4.405 4.340 0.000 0.000 0.228 356 R C 2.552 178.834 176.300 -0.031 0.000 1.110 356 R CA 0.717 56.793 56.100 -0.039 0.000 0.973 356 R CB -0.537 29.746 30.300 -0.028 0.000 0.869 356 R HN 0.234 nan 8.270 nan 0.000 0.440 357 V N 2.175 122.065 119.914 -0.040 0.000 2.392 357 V HA -0.271 3.849 4.120 0.000 0.000 0.249 357 V C 1.676 177.763 176.094 -0.012 0.000 1.059 357 V CA 1.779 64.066 62.300 -0.022 0.000 1.051 357 V CB -0.508 31.301 31.823 -0.023 0.000 0.658 357 V HN 0.343 nan 8.190 nan 0.000 0.455 358 N N -0.184 118.503 118.700 -0.021 0.000 2.142 358 N HA -0.160 4.580 4.740 0.000 0.000 0.186 358 N C 1.903 177.412 175.510 -0.002 0.000 1.023 358 N CA 1.271 54.317 53.050 -0.007 0.000 0.852 358 N CB -0.364 38.115 38.487 -0.012 0.000 0.998 358 N HN 0.566 nan 8.380 nan 0.000 0.424 359 Q N 0.519 120.313 119.800 -0.010 0.000 2.112 359 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 359 Q C 2.082 178.081 176.000 -0.001 0.000 0.987 359 Q CA 1.344 57.143 55.803 -0.007 0.000 0.858 359 Q CB -0.106 28.625 28.738 -0.012 0.000 0.905 359 Q HN 0.395 nan 8.270 nan 0.000 0.420 360 R N 0.198 120.698 120.500 -0.000 0.000 2.073 360 R HA -0.101 4.239 4.340 0.000 0.000 0.234 360 R C 2.339 178.645 176.300 0.010 0.000 1.134 360 R CA 1.134 57.237 56.100 0.005 0.000 0.952 360 R CB -0.341 29.962 30.300 0.005 0.000 0.850 360 R HN 0.221 nan 8.270 nan 0.000 0.433 361 L N 0.209 121.441 121.223 0.014 0.000 2.141 361 L HA -0.094 4.247 4.340 0.000 0.000 0.209 361 L C 2.634 179.519 176.870 0.025 0.000 1.094 361 L CA 0.966 55.819 54.840 0.023 0.000 0.763 361 L CB -0.483 41.594 42.059 0.030 0.000 0.908 361 L HN 0.262 nan 8.230 nan 0.000 0.437 362 A N 0.053 122.885 122.820 0.020 0.000 1.930 362 A HA -0.099 4.221 4.320 0.000 0.000 0.217 362 A C 2.460 180.051 177.584 0.012 0.000 1.175 362 A CA 1.520 53.569 52.037 0.019 0.000 0.627 362 A CB -0.563 18.444 19.000 0.012 0.000 0.815 362 A HN 0.372 nan 8.150 nan 0.000 0.443 363 A N -0.809 122.015 122.820 0.008 0.000 2.119 363 A HA 0.363 4.683 4.320 0.000 0.000 0.217 363 A C 2.159 179.748 177.584 0.008 0.000 1.153 363 A CA 1.557 53.597 52.037 0.005 0.000 0.692 363 A CB -0.469 18.532 19.000 0.003 0.000 0.799 363 A HN 0.919 nan 8.150 nan 0.000 0.458 364 A N -0.625 122.203 122.820 0.014 0.000 2.063 364 A HA 0.638 4.958 4.320 0.000 0.000 0.211 364 A C 1.413 179.010 177.584 0.022 0.000 1.177 364 A CA 0.687 52.733 52.037 0.016 0.000 0.759 364 A CB -0.597 18.413 19.000 0.018 0.000 0.857 364 A HN 0.892 nan 8.150 nan 0.000 0.468 365 A N 0.380 123.217 122.820 0.027 0.000 2.483 365 A HA 0.328 4.648 4.320 0.000 0.000 0.238 365 A C 0.396 177.998 177.584 0.030 0.000 1.070 365 A CA 0.264 52.325 52.037 0.039 0.000 0.770 365 A CB 0.166 19.194 19.000 0.046 0.000 1.008 365 A HN 0.327 nan 8.150 nan 0.000 0.497 366 D N 0.084 120.507 120.400 0.039 0.000 2.346 366 D HA 0.076 4.716 4.640 0.000 0.000 0.206 366 D C 0.213 176.529 176.300 0.026 0.000 1.001 366 D CA 0.947 54.964 54.000 0.029 0.000 0.871 366 D CB 0.552 41.373 40.800 0.035 0.000 0.943 366 D HN 0.744 nan 8.370 nan 0.000 0.518 367 E N 0.240 120.469 120.200 0.049 0.000 2.308 367 E HA 0.402 4.752 4.350 0.000 0.000 0.275 367 E C -1.656 174.977 176.600 0.055 0.000 0.890 367 E CA -0.500 55.924 56.400 0.039 0.000 0.754 367 E CB 2.825 32.619 29.700 0.157 0.000 1.207 367 E HN -0.305 nan 8.360 nan 0.000 0.426 368 V N 3.522 123.388 119.914 -0.080 0.000 2.577 368 V HA 0.476 4.596 4.120 0.000 0.000 0.303 368 V C -1.277 174.690 176.094 -0.211 0.000 1.042 368 V CA -0.735 61.547 62.300 -0.029 0.000 0.872 368 V CB 1.207 33.023 31.823 -0.012 0.000 0.998 368 V HN 0.620 nan 8.190 nan 0.000 0.423 369 W N 4.594 125.931 121.300 0.060 0.000 2.632 369 W HA 0.756 5.416 4.660 0.000 0.000 0.328 369 W C -0.505 176.025 176.519 0.019 0.000 1.044 369 W CA -0.620 56.758 57.345 0.056 0.000 1.225 369 W CB 1.881 31.420 29.460 0.132 0.000 1.396 369 W HN 0.486 nan 8.180 nan 0.000 0.499 370 L N 4.285 125.633 121.223 0.208 0.000 2.294 370 L HA 0.702 5.042 4.340 0.000 0.000 0.283 370 L C -1.197 175.722 176.870 0.083 0.000 1.015 370 L CA -0.553 54.355 54.840 0.114 0.000 0.831 370 L CB 0.752 42.843 42.059 0.055 0.000 1.217 370 L HN 0.183 nan 8.230 nan 0.000 0.420 371 V N 6.124 126.068 119.914 0.049 0.000 2.348 371 V HA 0.378 4.498 4.120 0.000 0.000 0.270 371 V C -0.130 175.966 176.094 0.003 0.000 1.037 371 V CA -0.456 61.832 62.300 -0.021 0.000 0.872 371 V CB 1.371 33.152 31.823 -0.070 0.000 1.002 371 V HN 0.551 nan 8.190 nan 0.000 0.464 372 V N 3.736 123.649 119.914 -0.003 0.000 2.378 372 V HA 0.359 4.479 4.120 0.000 0.000 0.288 372 V C 0.683 176.780 176.094 0.005 0.000 1.016 372 V CA -0.409 61.895 62.300 0.007 0.000 0.840 372 V CB 1.272 33.101 31.823 0.010 0.000 0.994 372 V HN 1.022 nan 8.190 nan 0.000 0.431 373 S N 4.131 119.837 115.700 0.010 0.000 3.581 373 S HA -0.225 4.245 4.470 0.000 0.000 0.354 373 S C 1.534 176.140 174.600 0.009 0.000 1.059 373 S CA 1.489 59.695 58.200 0.011 0.000 1.060 373 S CB -1.284 61.923 63.200 0.011 0.000 0.908 373 S HN 2.131 nan 8.310 nan 0.000 0.475 374 G N -0.424 108.379 108.800 0.006 0.000 2.234 374 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 374 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 374 G C 0.127 175.016 174.900 -0.018 0.000 0.987 374 G CA 0.305 45.408 45.100 0.005 0.000 0.625 374 G HN 0.736 nan 8.290 nan 0.000 0.532 375 I N 2.420 122.979 120.570 -0.017 0.000 2.396 375 I HA 0.472 4.642 4.170 0.000 0.000 0.289 375 I C 1.268 177.353 176.117 -0.053 0.000 1.056 375 I CA 0.206 61.497 61.300 -0.016 0.000 1.365 375 I CB 1.178 39.185 38.000 0.012 0.000 1.407 375 I HN 0.164 nan 8.210 nan 0.000 0.509 376 G N 5.902 114.644 108.800 -0.097 0.000 2.353 376 G HA2 0.499 4.459 3.960 0.000 0.000 0.284 376 G HA3 0.499 4.459 3.960 0.000 0.000 0.284 376 G C -0.647 174.405 174.900 0.253 0.000 1.172 376 G CA -0.253 44.806 45.100 -0.068 0.000 0.854 376 G HN 0.381 nan 8.290 nan 0.000 0.485 377 V N 3.563 123.616 119.914 0.231 0.000 2.376 377 V HA 0.283 4.403 4.120 0.000 0.000 0.287 377 V C 0.288 176.261 176.094 -0.201 0.000 1.015 377 V CA -1.064 61.264 62.300 0.047 0.000 0.834 377 V CB 1.558 33.383 31.823 0.005 0.000 1.001 377 V HN 0.691 nan 8.190 nan 0.000 0.428 378 K N 5.406 125.457 120.400 -0.581 0.000 2.278 378 K HA 0.261 4.581 4.320 0.000 0.000 0.289 378 K C 0.951 177.262 176.600 -0.481 0.000 1.080 378 K CA -0.081 55.603 56.287 -1.006 0.000 0.934 378 K CB 0.504 32.369 32.500 -1.058 0.000 1.093 378 K HN 0.852 nan 8.250 nan 0.000 0.459 379 I N 0.910 121.261 120.570 -0.365 0.000 3.883 379 I HA 0.154 4.324 4.170 0.000 0.000 0.326 379 I C 0.069 176.083 176.117 -0.172 0.000 1.283 379 I CA 0.039 61.218 61.300 -0.202 0.000 1.161 379 I CB 0.203 38.130 38.000 -0.121 0.000 1.012 379 I HN 0.308 nan 8.210 nan 0.000 0.421 380 K N 0.000 120.266 120.400 -0.223 0.000 2.780 380 K HA 0.000 4.320 4.320 0.000 0.000 0.191 380 K CA 0.000 56.199 56.287 -0.148 0.000 0.838 380 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543